A New Four-Dimensional Potential Energy Surface and Predicted Infrared Spectra for the Kr-CS2 Complex

doi:10.6023/A17070347

Acta Chim. Sinica ›› 2018, Vol. 76 ›› Issue (2): 138-142.DOI: 10.6023/A17070347 Previous Articles

Article

复合物Kr-CS₂的一个新的四维的势能面及其红外光谱的预测

洪琪^a, 秦淼^a, 朱华^a,b

a 四川大学化学学院成都 610064;
b 四川大学生物治疗国家重点实验室成都 610064

投稿日期:2017-09-08 发布日期:2017-11-06
通讯作者: 朱华 E-mail:zhuhua@scu.edu.cn
基金资助:
国家自然科学基金（No.21373139）资助项目.

A New Four-Dimensional Potential Energy Surface and Predicted Infrared Spectra for the Kr-CS₂ Complex

Hong Qi^a, Qin Miao^a, Zhu Hua^a,b

a College of Chemistry, Sichuan University, Chengdu 610064;
b State Key Laboratory of Biotherapy, Sichuan University, Chengdu 610064

Received:2017-09-08 Published:2017-11-06
Contact: 10.6023/A17070347 E-mail:zhuhua@scu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (No. 21373139).

The spectra of the van der Waals (vdW) complexes provide useful information on the intermolecular potential energy surfaces (PESs) and dynamics of such weakly bound molecules. First and foremost, an accurate potential energy surface is required to allow for spectroscopic analysis for van der Waals complexes. Thus, constructing an effective reduced-dimension potential energy surface, which includes direct relevant intramolecular modes, is the most feasible way and widely used in the recent potential studies. In this work, we present a four-dimensional (4D) ab initio potential energy surface (PES) of the Kr-CS₂ complex at the coupled-cluster singles and doubles with noniterative inclusion of connected triples[CCSD(T)]-F12 level. We employed the aug-cc-pVTZ basis set of Woon and Dunning for the C and S atoms and the aug-cc-pVTZ-PP basis set for Kr. The bond functions (3s3p2d1f1g) (for 3s and 3p, α=0.9, 0.3, 0.1; for 2d, α=0.6, 0.2; for f and g, α=0.3) were placed at the mid-point of the R vector. The Q₁ and Q₃ normal modes for the ν₁ symmetric stretching vibration and ν₃ antisymmetric stretching vibration of CS₂ were explicitly taken into account in the calculations of the Kr-CS₂ potential energies. Two vibrationally averaged potentials with CS₂ at both the vibrational ground and the ν₁+ν₃ excited states were generated from the integration of the four-dimensional potential over the Q₁ and Q₃ coordinates. Each potential contains a T-shaped global minimum and two equivalent linear local minima. These fits to 9000 points have root-mean-square (rms) deviations of 0.143 and 0.145 cm^-1 for the ground and the ν₁+ν₃ excited states, respectively. The radial discrete variable representation (DVR)/angular finite basis representation (FBR) method and Lanczos algorithm were employed to calculate the rovibrational states without separating the inter-and intra-molecular vibrations. The spectroscopic parameters for the ground and the ν₁+ν₃ excited states of Kr-CS₂ are predicted. In addition, the predicted band origin shift is -1.2357 cm^-1 for Kr-CS₂.

Key words: Kr-CS₂, ab initio, potential energy surface, infrared spectra

Cite this article

Hong Qi, Qin Miao, Zhu Hua. A New Four-Dimensional Potential Energy Surface and Predicted Infrared Spectra for the Kr-CS₂ Complex[J]. Acta Chim. Sinica, 2018, 76(2): 138-142.

Export EndNote|Reference Manager|ProCite|BibTeX|RefWorks

share this article

References

[1] Steed, J. M.; Dixion, T. A.; Klemperer, W. J. Chem. Phys. 1979, 70, 4095.
[2] Randall, R. W.; Walsh, M. A.; Howard, B. J. Faraday Discuss. Chem. Soc. 1988, 85, 13.
[3] Fraser, G. T.; Pine, A. S.; Suenram, R. D. J. Chem. Phys. 1988, 88, 6157.
[4] Pine, A. S.; Fraser, G. T. J. Chem. Phys. 1988, 89, 100.
[5] Iida, M.; Ohsbima, Y.; Endo, Y. J. Phys. Chem. 1993, 97, 357.
[6] Weida, M. J.; Sperhac, J. M.; Nesbitt, D. J. J. Chem. Phys. 1994, 101, 8351.
[7] Xu, Y. J.; Jäger, W. J. Mol. Spectrosc. 1998, 192, 435.
[8] Xu, Y.; Jager, W. J. Mol. Struct. 2001, 559, 211.
[9] Thievin, J.; Cadudal, Y.; Georges, R.; Vigasin, A. A. J. Mol. Spectrosc. 2006, 240, 141.
[10] Konno, T.; Fukuda, S.; Ozaki, Y. Chem. Phys. Lett. 2005, 414, 331.
[11] Konno, T.; Fukuda, S.; Ozaki, Y. Chem. Phys. Lett. 2006, 421, 421.
[12] Parker, G. A.; Snow, R. L.; Pack, R. T. J. Chem. Phys. 1976, 64, 1668.
[13] Parker, G. A.; Keil, M.; Kuppermann, A. J. Chem. Phys. 1983, 78, 1145.
[14] Keil, M.; Parker, G. A. J. Chem. Phys. 1985, 82, 1947.
[15] Beneventi, L.; Casavecchia, P.; Vecchiocattivi, F.; Volpi, G. G.; Buck, U.; Lauenstein, C.; Schinke, R. J. Chem. Phys. 1988, 89, 4671.
[16] Roche, C. F.; Ernesti, A.; Huston, J. M.; Dickinson, A. S. J. Chem. Phys. 1996, 104, 2156.
[17] Hutson, J. M.; Ernesti, A. M.; Law, M.; Roche, C. F.; Wheatley, R. J. J. Chem. Phys. 1996, 105, 9130.
[18] Yan, G. S.; Yang, M. H.; Xie, D. Q. J. Chem. Phys. 1998, 109, 10284.
[19] Negri, F.; Ancliotto, F.; Mistura, G.; Toigo, F. J. Chem. Phys. 1999, 111, 6439.
[20] Marshall, P. J.; Szczesniak, M. M.; Sadlej, J.; Chalasinski, G.; ter Horst, M. A.; Jameson, C. J. J. Chem. Phys. 1996, 104, 6569.
[21] Ran, H.; Xie, D. Q. J. Chem. Phys. 2008, 128, 124323.
[22] Cui, Y. L.; Ran, H.; Xie, D. Q. J. Chem. Phys. 2009, 130, 224311.
[23] Chen, R.; Jiao, E. Q.; Zhu, H.; Xie, D. Q. J. Chem. Phys. 2010, 133, 104302.
[24] Chen, R.; Zhu, H. J. Theor. Comput. Chem. 2012, 11, 1175.
[25] Yan, G. S.; Xie, J. K.; Xie, D. Q. Acta Chim. Sinica 1997, 55, 1041. (鄢国森, 谢军楷, 谢代前, 化学学报, 1997, 55, 1041)
[26] Lu, Y. H.; Zhou, Y. Z.; Xie, D. Q.; Yan, G. S. Acta Chim. Sinica 2000, 58, 1516. (卢语晖, 周燕子, 谢代前, 鄢国森, 化学学报, 2000, 58, 1516)
[27] Ran, H.; Zhou, Y. Z.; Xie, D. Q. Int. Rev. Phys. Chem. 2007, 26, 487.
[28] Mivehvar, F.; Lauzin, C.; McKellar, A. R. W.; Moazzen-Ahmadi, N. J. Mol. Spectrosc. 2012, 281, 24.
[29] Farrokhpour, H.; Tozihi, M. Mol. Phys. 2013, 111, 779.
[30] Zang, L. M.; Dai, W.; Zheng, L. M.; Duan, C. X.; Lu, Y. P.; Yang, M. H. J. Chem. Phys. 2014, 140, 114310.
[31] Yuan, T.; Sun, X. L.; Hu, Y.; Zhu, H. J. Chem. Phys. 2014, 141, 104306.
[32] Hu, Y.; Yuan, T.; Zhu, H. Comput. Theor. Chem. 2015, 47, 1056.
[33] Yuan, T.; Yang, M. L.; Zhu, H. Comput. Theor. Chem. 2015, 88, 1070.
[34] Shang, J.; Yuan, T.; Zhu, H. Theor. Chem. Acc. 2016, 135, 1.
[35] Shang, J.; Yuan, T.; Zhu, H. Chem. Phys. Lett. 2016, 648, 147.
[36] Wei, H.; Carrington, T. J. Chem. Phys. 1992, 97, 3029.
[37] Echave, J.; Clary, D. C. Chem. Phys. Lett. 1992, 190, 225.
[38] Wells, J. S.; Schneider, M.; Maki, A. G. J. Mol. Spectrosc. 1988, 132, 422.
[39] Werner, H. J.; Knowles, P. J.; Amos, R. D.; Berning, A.; Cooper, D. L.; Deegan, M. J. O.; Dobbyn, A. J.; Eckert, F.; Elbert, S. T.; Hampel, C.; Lindh, R.; Lloyd, A. W.; Meyer, W.; Nicklass, A.; Peterson, K.; Pitzer, R.; Stone, A. J.; Taylor, P. R.; Mura, M. E.; Pulay, P.; Schutz, M.; Stoll, H.; Thoorstcinsso, T. MOLPRO, version 2000.1, a package of ab initio programs 2000, see http://www.molpro.net
[40] Adler, T. B.; Knizia, G.; Werner, H. J. J. Chem. Phys. 1992, 127, 221106.
[41] Knizia, G.; Adler, T. B.; Werner, H. J. J. Chem. Phys. 2009, 130, 054104.
[42] Woon, D. E.; Dunning, T. H. J. Chem. Phys. 1993, 98, 1358.
[43] Peterson, K. A.; Figgen, D.; Goll, E.; Stoll, H.; Dolg, M. J. Chem. Phys. 2003, 119, 11113.
[44] Pedersen, T. B.; Fernandez, B.; Koch, H.; Makarewicz, J. J. Chem. Phys. 2001, 115, 8431.
[45] Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553.
[46] Tennyson, J.; Sutcliffe, B. T. Mol. Phys. 1984, 51, 887.
[47] Miller, S.; Tennyson, J. J. Mol. Spectrosc. 1988, 128, 132530.
[48] Lin, S. Y.; Guo, H. J. Chem. Phys. 2002, 117, 5183.
[49] Chen, R. Q.; Ma, G. B.; Guo, H. Chem. Phys. Lett. 2000, 320, 567.
[50] Colbert, D. T.; Miller, W. H. J. Chem. Phys. 1992, 96, 1982.
[51] Lanczos, C. J. Res. Natl. Bur. Stand. 1950, 45, 255.
[52] Yu, H. G. J. Chem. Phys. 2002, 117, 8190.
[53] Watson, J. K. G. J. Chem. Phys. 1967, 46, 1935.
[54] Qin, M.; Shang, J.; Hong, Q.; Zhu, H. Mol. Phys. 2017, 115, 379.

复合物Kr-CS₂的一个新的四维的势能面及其红外光谱的预测

A New Four-Dimensional Potential Energy Surface and Predicted Infrared Spectra for the Kr-CS₂ Complex

PDF

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Recommended Articles

Metrics

Comments

[1]	Wang Yinghui, Wei Simin, Wang Kang, Xu Rongrong, Zhao Hongmei. A Theoretical Study of 8-Azaguanine Radical Cation Deprotonation [J]. Acta Chimica Sinica, 2020, 78(3): 271-278.
[2]	Qi Lihua, Cai Wensheng, Shao Xueguang. Effect of Temperature on Near-infrared Spectra of n-Alkanes [J]. Acta Chim. Sinica, 2016, 74(2): 172-178.
[3]	Ma Jun, Li Rong, Ren Kuiwei, Ma Xilong, Zhu Kaili, Geng Zhiyuan. Mechanism and Spin-orbit Coupling Study for Two State Reaction Ni₂⁺ with Cyclohexane [J]. Acta Chim. Sinica, 2015, 73(5): 431-440.
[4]	Zhang Qianhui, Wang Yang, Liu Cui, Yang Zhongzhi. Investigation of Base Pairs Containing 7,8-Dihydro-8-oxoguanine by Quantum Chemistry [J]. Acta Chimica Sinica, 2014, 72(8): 956-962.
[5]	Tang Shiya, Fu Yao, Guo Qingxiang. Ab Initio Calculation of M-H Bond Dissociation Energies of Cr-Group Metal Hydrides [J]. Acta Chimica Sinica, 2012, 70(18): 1923-1929.
[6]	Qiu Yixiang, Wang Shuguang. Theoretical Investigations on Tris(pentamethylcyclopentadienyl) Rare Earth Metal Complexes (C₅Me₅)₃Ln (Ln=Sc, Y, La) [J]. Acta Chimica Sinica, 2012, 70(18): 1930-1938.
[7]	Lei Yibo, Zhu Chaoyuan, Wen Zhenyi, Lin Sheng-Hsien. New Implementation of Semi-classical Dynamic Simulation on the Photoisomerization of cis- and trans-Isomers of Free Stilbene [J]. Acta Chimica Sinica, 2012, 70(17): 1869-1876.
[8]	Wang Jianfeng, Jia Jianfeng, Ma Lijuan, Wu Haishun. Structure and Stability of TiB_n (n＝1—12) Clusters: An ab initio Investigation [J]. Acta Chimica Sinica, 2012, 70(15): 1643-1649.
[9]	WANG Hua-Rong, LIU Cui, YANG Zhong-Zhi. Prediction of the Exchanging Route of K^＋ in Guanine-Quadruplex [J]. Acta Chimica Sinica, 2010, 68(08): 753-759.
[10]	CHOU Yi-Xiang, LI Jia, WANG Shu-Guang. Theoretical Investigations on Ligand-stabilized Binary Transition- metal Cluster [PdAu₈(PR₃)₈]^2＋(R＝Me, OMe, H, F, Cl, CN) [J]. Acta Chimica Sinica, 2010, 68(07): 611-616.
[11]	. Theoretical Potential Energy Surface Investigation on the [GeCN2] Molecule [J]. Acta Chimica Sinica, 2009, 67(5): 397-402.
[12]	YU Jian-Kang*; WANG Song; ZHENG Qing-Chuan; ZHANG Hao; ZHANG Hong-Xing; DING Da-Jun; SUN Chia-Chung. Theoretical Study on the Decomposition Mechanism of the HCNO Molecules [J]. Acta Chimica Sinica, 2008, 66(6): 597-602.
[13]	. Theoretical Study on the Gas-Phase Mechanism of the Reaction of N2O with CO Circularly Catalyzed by Ir＋ [J]. Acta Chimica Sinica, 2008, 66(24): 2669-2674.
[14]	. Structure and Potential Energy Surface of Li2O＋ Molecule for the Ground State [J]. Acta Chimica Sinica, 2008, 66(16): 1915-1918.
[15]	ZHOU, Zhong-Jun LIU, Hui-Ling HUANG, Xu-Ri* SUN, Chia-Chung . Forecasting the Stable Isomers of [Si, C, S]^＋ and [Si, C, S]^－ Systems [J]. Acta Chimica Sinica, 2008, 66(14): 1637-1640.

复合物Kr-CS2的一个新的四维的势能面及其红外光谱的预测